Potential of hydroxybenzoic acids from Graptopetalum paraguayense for inhibiting of herpes simplex virus DNA polymerase – metabolome profiling, molecular docking and quantum-chemical analysis

According to our previous investigation the total methanol extract from Graptopetalum paraguayense E. Walther demonstrates a significant inhibitory effect on herpes simplex virus type 1 (HSV-1). To clarify what causes this activity HSV-1, metabolic profile of plant was performed. Three main fractions: non-polar substances, polar metabolites and phenolic compounds were obtained gas chromatography–mass spectrometry (GC-MS) analysis carried out. Since it is well known that show anti-herpes viral DNA polymerase (DNApol) appears play key role in HSV replication, we present docking quantum-chemical binding these DNApol amino acids. Fourteen different acids found by GC-MS analyses, used molecular simulations. interaction energies all fourteen ligands pockets based results, density functional theory (DFT) calculations performed five optimally interacting with receptor It hydroxybenzoic fraction good affinity active site DNApol, but significantly lower than acyclovir. The mode action replication acyclovir (by DNApol) one, probably.